(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C19H17F5N6O3 — CID 155268767

About (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 155268767) has the molecular formula C19H17F5N6O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 155268767
• Molecular Formula: C19H17F5N6O3
• Molecular Weight: 472.37 g/mol
• Exact Mass: 472.13
• IUPAC Name: (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
• SMILES: O=C(NC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)C1
• InChI: InChI=1S/C19H17F5N6O3/c20-11-3-10(4-12(21)14(11)22)26-15(31)9-1-2-30(6-9)17(33)16(32)27-18(7-19(23,24)8-18)13-5-25-29-28-13/h3-5,9H,1-2,6-8H2,(H,26,31)(H,27,32)(H,25,28,29)/t9-/m0/s1
• InChIKey: JBYAECVWCDROEX-VIFPVBQESA-N
• XLogP: 1.45
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.37
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 155268767) is (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is O=C(NC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)C1.

What is the InChIKey of (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is JBYAECVWCDROEX-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17F5N6O3/c20-11-3-10(4-12(21)14(11)22)26-15(31)9-1-2-30(6-9)17(33)16(32)27-18(7-19(23,24)8-18)13-5-25-29-28-13/h3-5,9H,1-2,6-8H2,(H,26,31)(H,27,32)(H,25,28,29)/t9-/m0/s1.

What are the key properties of (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

(3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 472.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155268767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).